GENERAL INFO
| Title: | /Diaminoalkane/Neutral n_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330848 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C4H12N2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C7 | 1.522586 |
| C1 | H3 | 1.100247 |
| C1 | N4 | 1.463883 |
| C1 | H2 | 1.094259 |
| N4 | H6 | 1.011542 |
| N4 | H5 | 1.012573 |
| C7 | H9 | 1.097075 |
| C7 | H8 | 1.094127 |
| C7 | C10 | 1.525120 |
| C10 | H11 | 1.094139 |
| C10 | C13 | 1.522579 |
| C10 | H12 | 1.097073 |
| C13 | H14 | 1.094253 |
| C13 | N16 | 1.463873 |
| C13 | H15 | 1.100247 |
| N16 | H17 | 1.011538 |
| N16 | H18 | 1.012571 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -269.36806813110786 | Eh |
| Nuclear Repulsion | 245.84139178237331 | Eh |
| Electronic Energy | -515.20945978156919 | Eh |
| One Electron Energy | -849.34363889235351 | Eh |
| Two Electron Energy | 334.13417911078437 | Eh |
| Potential Energy | -537.37543181447302 | Eh |
| Kinetic Energy | 268.00736368336516 | Eh |
| Virial Ratio | 2.00507711590100 | |
| Dispersion correction | -0.022105392 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -269.36806813 | Eh |
| Final Single Point Energy | -269.39259022 | |
| Nuclear Repulsion | 245.84139178 | Eh |
| Zero point vibrational energy | 0.16910741 | Eh |
| Dispersion correction | -0.022105392 | Eh |
| Total enthalpy | -269.21431925 | Eh |
| Final Gibbs free energy | -269.25542809 | Eh |
Report data
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